6-chloro-4-hydroxy-3,4-dihydro-2H-isoquinolin-1-one

C9H8ClNO2 — CID 134611905

IUPAC6-chloro-4-hydroxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCC(O)c2cc(Cl)ccc21
InChIInChI=1S/C9H8ClNO2/c10-5-1-2-6-7(3-5)8(12)4-11-9(6)13/h1-3,8,12H,4H2,(H,11,13)
InChIKeyHGWYNSFZVZDJBP-UHFFFAOYSA-N
MW197.62 g/mol
LogP1.12
Rot. Bonds

About 6-chloro-4-hydroxy-3,4-dihydro-2H-isoquinolin-1-one

6-chloro-4-hydroxy-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 134611905) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is 6-chloro-4-hydroxy-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-4-hydroxy-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID134611905
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name6-chloro-4-hydroxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCC(O)c2cc(Cl)ccc21
InChIInChI=1S/C9H8ClNO2/c10-5-1-2-6-7(3-5)8(12)4-11-9(6)13/h1-3,8,12H,4H2,(H,11,13)
InChIKeyHGWYNSFZVZDJBP-UHFFFAOYSA-N
XLogP1.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-hydroxy-3,4-dihydroisoquinolin-1(2H)-one
CID 12523026
Isoquinolin-1(2H)-ones, 1b
CID 134611902
Isoquinolin-1(2H)-ones, 1c
CID 134611903
4-chloro-N-(2-hydroxy-2-phenylethyl)benzamide
CID 2828911
3-chloro-N-(2-hydroxy-2-phenylethyl)benzamide
CID 2840757
2-(3-chlorophenyl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 167848157
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3,5-difluorobenzamide
CID 42893435
4-chloro-2-fluoro-N-(2-hydroxy-2-phenylethyl)benzamide
CID 43394547
N-[(2-chloro-6-fluorophenyl)methyl]-2-(hydroxymethyl)benzamide
CID 23019870
6-Chloro-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
CID 169092779
N-[3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
CID 175724616
(3R,4S)-4-hydroxy-3-(hydroxymethyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 101955416

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-hydroxy-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-chloro-4-hydroxy-3,4-dihydro-2H-isoquinolin-1-one (CID 134611905) is 6-chloro-4-hydroxy-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-chloro-4-hydroxy-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-chloro-4-hydroxy-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCC(O)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-4-hydroxy-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is HGWYNSFZVZDJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2/c10-5-1-2-6-7(3-5)8(12)4-11-9(6)13/h1-3,8,12H,4H2,(H,11,13).
What are the key properties of 6-chloro-4-hydroxy-3,4-dihydro-2H-isoquinolin-1-one?
6-chloro-4-hydroxy-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 197.62 g/mol, XLogP of 1.12, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-hydroxy-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 134611905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).